Version2.1 2021-01-19T19:54:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(C)S(=O)(=O)c1ccc(cc1)c2nc(on2)C(=O)NCC[C@H]3[NH+]=c4ccc(cc4=[NH+]3)F C64519057 RHF 6-31G(d) (6D,7F) CN(C)S(=O)(=O)c1ccc(cc1)c2nc(on2)C(=O)NCC[C@H]3[NH+]=c4ccc(cc4=[NH+]3)F C01[X(C20H21F1N6O4S1)] 153 C1 526 Fc1ccc2=[NH+][C@@H]([NH+]=c2c1)CCNC(=O)c1onc(n1)c1ccc(cc1)S(=O)(=O)N(C)C Fc1ccc2=[NH+][C@@H]([NH+]=c2c1)CCNC(=O)c1onc(n1)c1ccc(cc1)S(=O)(=O)N(C)C CN(C)[S](=O)(=O)c1ccc(cc1)c2noc(n2)C(=O)NCC[C@H]3[NH+]=C4C=CC(=CC4=[NH+]3)F InChIKey=UOMHELZOPQUBCV-KRWDZBQOSA-P InChI=1S/C20H19FN6O4S/c1-27(2)32(29,30)14-6-3-12(4-7-14)18-25-20(31-26-18)19(28)22-10-9-17-23-15-8-5-13(21)11-16(15)24-17/h3-8,11,17H,9-10H2,1-2H3,(H,22,28)/p+2/t17-/m0/s1 InChI=1/C20H19FN6O4S/c1-27(2)32(29,30)14-6-3-12(4-7-14)18-25-20(31-26-18)19(28)22-10-9-17-23-15-8-5-13(21)11-16(15)24-17/h3-8,11,17H,9-10H2,1-2H3,(H,22,28)/p+2/t17-/m0/s1/fC20H21FN6O4S/h22-24H/q+2 CN(C)S(=O)(=O)c1ccc(cc1)c2nc(on2)C(=O)NCC[C@H]3[NH+]=c4ccc(cc4=[NH+]3)F C01[X(C20H21F1N6O4S1)] 153 C01 526 Fc1ccc2=[NH+][C@@H]([NH+]=c2c1)CCNC(=O)c1onc(n1)c1ccc(cc1)S(=O)(=O)N(C)C FC1=[CH][C]2[NH][C@H]([NH][C]2[CH]=C1)CC[NH][C]([O])C1=[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N(C)C CN(C)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[C]2[N]OC(=N2)[C]([O])NCC[C@H]3N[C]4C=CC(=C[C]4N3)F InChIKey=KOZNKDIQJWKWTF-KRWDZBQOSA-N InChI=1S/C20H21FN6O4S/c1-27(2)32(29,30)14-6-3-12(4-7-14)18-25-20(31-26-18)19(28)22-10-9-17-23-15-8-5-13(21)11-16(15)24-17/h3-8,11,17,23-24H,9-10H2,1-2H3,(H,22,28)/t17-/m0/s1 InChI=1/C20H21FN6O4S/c1-27(2)32(29,30)14-6-3-12(4-7-14)18-25-20(31-26-18)19(28)22-10-9-17-23-15-8-5-13(21)11-16(15)24-17/h3-8,11,17,23-24H,9-10H2,1-2H3,(H,22,28)/t17-/m0/s1/f/h22H 3186.1226536272 -1891.9730107 1-A 28313.8216 119 407 526 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 7 6 16 8 8 6 6 6 6 6 6 6 7 6 8 7 6 8 7 6 6 6 1 7 1 6 6 6 6 6 6 7 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 1.00783 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7438.4632 46487.9240 52308.5901 0.99998 -0.00508 -0.00292 0.00509 0.99998 0.00269 0.00290 -0.00271 0.99999 1 0.01164 0.00186 0.00166 0.24262 0.03882 0.03450 15.91 17.10 31.84 45.01 62.78 71.70 79.64 92.95 98.14 142.17 152.92 169.93 176.95 220.51 259.88 274.29 290.65 301.53 318.58 346.71 363.14 375.37 391.21 423.04 454.37 495.15 501.11 509.97 567.27 577.30 602.16 607.17 654.77 664.47 678.14 706.05 730.91 741.11 773.15 783.03 789.17 811.56 848.49 881.91 920.39 946.15 977.73 983.47 993.79 1015.40 1100.39 1109.21 1144.64 1145.57 1162.07 1210.15 1221.28 1238.81 1255.47 1277.64 1285.22 1323.36 1330.31 1355.72 1373.19 1398.94 1433.31 1443.91 1496.93 1501.41 1546.02 1549.55 1590.30 1596.67 1604.47 1608.54 1618.81 1620.40 1642.68 1675.13 1677.31 1706.10 1733.14 1739.58 1741.96 1759.34 1765.74 1820.09 1825.90 1850.55 1880.53 1886.54 1890.52 1916.29 1933.88 1988.31 2004.80 2017.67 2039.24 2078.61 2087.14 2091.48 2104.22 2114.24 2117.04 2139.99 2173.68 2197.58 2218.44 2247.67 2249.69 2254.37 2292.26 2315.96 2321.34 2338.38 2346.81 2352.02 2368.07 2373.08 2392.68 2404.10 2480.59 2511.50 2541.92 2553.89 2579.53 2612.67 2622.12 2678.72 2698.94 2734.41 4249.70 4634.60 4646.80 4663.49 4684.84 4689.05 4749.74 4750.56 4755.73 4778.99 4792.33 4854.19 4890.75 4897.31 4897.81 4916.58 4919.43 4920.89 4929.33 5403.00 5504.16 0.443506 0.470334 0.471279 0.381061 -1891.529505 -1891.502676 -1891.501732 -1891.591950 3.025927D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE CN(C)S(=O)(=O)c1ccc(cc1)c2nc(on2)C(=O)NCC[C@H]3[NH+]=c4ccc(cc4=[NH+]3)F C64519057 RHF 6-31G(d) (6D,10F) C1 460.132903 |X|Y|Z| 155.442904 59.560785 24.536700 61.016762 24 6 7 8 18 5 1 |36.858105| |13.025628|53.358707| |7.742203|17.648448|36.858105| |7.260494|15.802356|7.205520|388.023441| |5.019474|10.472771|6.757721|94.839635|73.516695| |6.546524|10.204821|5.473586|94.618607|13.662569|73.516695| |5.795694|9.693496|4.803159|76.039297|13.046573|13.124157|36.858105| |4.799747|8.092174|4.437181|49.332960|10.952457|8.772870|13.703205|36.858105| |3.774649|5.770548|3.385851|33.638514|7.723659|6.815569|7.970556|13.829836|36.858105| |3.461117|4.986975|2.932369|29.894979|6.635183|6.611886|6.921233|7.944269|13.651365|36.858105| |3.782420|5.299810|3.031491|33.646470|7.021977|7.970594|7.975233|6.850666|7.891085|13.748254|36.858105| |4.830018|6.945769|3.724040|49.528071|9.199487|11.823958|13.795067|7.889186|6.844121|7.939657|13.733941|36.858105| |2.776924|3.910976|2.406569|22.572128|5.192794|5.171837|4.510498|5.086496|7.668226|12.947976|7.720909|5.090352|36.858105| |2.469396|3.410025|2.127162|19.796401|4.553359|4.735915|3.731367|3.886727|5.068757|7.588158|6.539386|4.433538|13.752030|53.358707| |2.174687|3.002415|1.914142|17.025783|3.992079|4.053675|3.076771|3.286662|4.213279|5.482826|4.625831|3.465768|9.268466|20.518709|36.858105| |2.169009|3.025448|1.944201|16.847252|3.999938|3.917049|3.039139|3.404819|4.504157|5.386570|4.195293|3.260493|9.063502|11.963145|14.573002|73.516695| |2.515961|3.560816|2.249091|19.874962|4.693236|4.494480|3.762435|4.454215|6.565015|7.816568|5.206842|3.943749|14.817552|11.645952|8.894703|24.669995|53.358707| |1.885700|2.582496|1.673653|14.556324|3.438593|3.530970|2.518398|2.625725|3.174060|3.886221|3.550515|2.823210|5.398261|10.510307|12.766305|14.088912|7.287141|36.858105| |1.840692|2.500365|1.620207|14.184604|3.330775|3.507185|2.420290|2.452360|2.878169|3.542370|3.436606|2.767324|4.566793|9.027860|8.085949|9.669393|5.766782|15.670923|73.516695| |1.713229|2.355530|1.548421|13.107647|3.136524|3.157036|2.222484|2.351670|2.810961|3.260652|2.933834|2.419267|4.338393|7.227820|7.955281|12.568840|6.407173|14.303654|15.084949|53.358707| |1.530356|2.091946|1.389395|11.566290|2.775451|2.813373|1.913516|1.998512|2.318549|2.630173|2.440832|2.073085|3.282212|5.296815|5.053298|8.217510|4.729327|7.772996|12.020544|17.863069|36.858105| |1.422661|1.957279|1.309332|10.915594|2.645148|2.670512|1.780681|1.844066|2.104310|2.363789|2.231022|1.925564|2.853543|4.560861|4.070618|6.585177|4.017388|5.733833|9.989273|10.205527|12.271350|36.858105| |1.396765|1.910698|1.276806|10.713000|2.583387|2.657268|1.733281|1.761839|1.981054|2.246171|2.184226|1.898273|2.645635|4.310312|3.637977|5.645086|3.583557|5.018828|10.152798|7.411219|7.345145|12.369406|36.858105| |1.365351|1.853254|1.239102|10.313694|2.473177|2.567865|1.660723|1.681494|1.880410|2.127463|2.082586|1.819742|2.484735|4.021319|3.360564|5.248394|3.362273|4.555534|9.350092|6.648909|6.805616|8.748068|17.555355|0.500000| |1.290745|1.773323|1.194630|9.964986|2.423532|2.479748|1.588327|1.608135|1.782420|1.989962|1.949950|1.726323|2.281834|3.614195|2.946441|4.694617|3.083270|3.737296|7.339471|5.414160|4.876542|7.552513|12.966529|0.254695|53.358707| |1.215734|1.670769|1.131683|9.335106|2.278155|2.317747|1.477505|1.501227|1.656477|1.827211|1.782666|1.591846|2.079897|3.229272|2.631791|4.295721|2.841871|3.253864|6.187057|4.831205|4.401251|6.586281|8.730343|0.206593|25.755449|0.500000| |1.309268|1.802848|1.213672|10.223352|2.489980|2.561289|1.623349|1.628033|1.791472|2.008060|1.996164|1.775353|2.270379|3.611659|2.857185|4.491035|3.009408|3.516075|7.084261|4.818501|3.999415|5.506652|8.300907|0.179699|20.259502|0.261042|36.858105| |1.229775|1.698245|1.151077|9.646370|2.364863|2.426522|1.510274|1.507331|1.636718|1.811893|1.814483|1.641264|2.003502|3.116221|2.410135|3.856806|2.649157|2.826531|5.563816|3.847719|3.091329|3.975691|5.133373|0.123337|10.443982|0.187436|13.280775|36.858105| |1.261603|1.745039|1.181840|9.995827|2.452485|2.533050|1.557541|1.539353|1.658491|1.840773|1.869343|1.701930|2.006118|3.119804|2.354115|3.739048|2.611872|2.691525|5.345921|3.551423|2.746199|3.349844|4.165118|0.102343|7.224082|0.129141|8.124568|14.237117|36.858105| |1.386572|1.916406|1.287053|11.092086|2.704644|2.829512|1.742490|1.705420|1.840503|2.076356|2.140453|1.933812|2.259094|3.584664|2.649023|4.102811|2.879167|3.014283|6.170114|3.817238|2.858059|3.367683|4.192461|0.102794|6.480799|0.110951|6.915847|7.691818|12.832897|36.858105| |1.498468|2.064011|1.372930|11.960722|2.889748|3.043432|1.913494|1.875286|2.052702|2.363889|2.436524|2.151928|2.627097|4.320885|3.207221|4.804079|3.312603|3.774552|8.130543|4.620102|3.419603|4.000295|5.171647|0.123678|7.270594|0.117675|7.490778|6.400087|7.592296|14.189353|36.858105| |1.450850|1.993994|1.328637|11.408045|2.755669|2.870402|1.836129|1.827841|2.026169|2.324246|2.336701|2.043862|2.654674|4.387547|3.427950|5.151628|3.434019|4.323758|9.389666|5.519201|4.336250|5.518148|8.337730|0.179754|11.619310|0.164702|12.716126|7.458533|6.840269|8.198864|13.418328|36.858105| |1.508921|2.064769|1.368759|11.727121|2.813683|2.930637|1.912761|1.921002|2.162158|2.506372|2.482916|2.133106|2.951848|5.009061|4.091753|6.002070|3.856239|5.683487|13.130201|7.258123|5.943125|7.562359|13.143995|0.255405|11.613285|0.165041|8.538964|5.323816|4.729497|5.341071|7.732927|14.923369|53.358707| |1.635500|2.230461|1.465109|12.692388|3.018240|3.169084|2.102941|2.110165|2.404492|2.852003|2.827079|2.375850|3.440145|6.137257|5.068670|7.002450|4.416524|7.625487|21.598510|8.596474|6.402940|6.781233|8.857639|0.205592|8.033265|0.127064|5.841713|4.173073|3.915071|4.584119|6.611349|9.108772|24.742560|0.500000| |1.390003|1.924664|1.295678|11.218059|2.742586|2.888241|1.741190|1.685517|1.794418|2.013035|2.106203|1.934045|2.140301|3.343109|2.411991|3.767117|2.702213|2.647560|5.335878|3.323800|2.440187|2.772887|3.290602|0.083056|4.908934|0.087729|4.728607|5.343880|8.208284|14.856070|8.333401|5.401436|5.501150|0.102580|97.533100| |17.619647|12.543448|7.173804|38.417393|7.457499|8.521252|4.707197|4.283808|3.497655|3.164975|3.324580|3.985992|2.610631|3.150976|2.073302|3.723052|3.294591|1.805630|3.115439|2.254969|1.485374|1.375207|1.343784|0.036602|1.689209|0.032591|1.252004|1.175093|1.199293|1.309456|1.413331|1.379049|1.959358|0.043243|2.940689|0.500000| |17.617407|12.345749|5.621774|48.984137|8.253858|11.566963|6.657877|5.264599|4.238550|4.019743|4.541838|5.904173|3.156160|3.810172|2.424156|4.257203|3.807387|2.079584|3.614702|2.540909|1.656045|1.528499|1.502718|0.040845|1.876133|0.035917|1.397448|1.304528|1.337613|1.478610|1.611495|1.560889|2.222100|0.049555|3.323938|0.302316|0.500000| |17.573636|12.218170|6.847206|45.130158|8.140802|12.014194|4.797420|3.923566|3.197325|3.024635|3.373616|4.275631|2.484697|3.082110|2.002064|3.512897|3.061555|1.762884|3.091235|2.182055|1.445021|1.352474|1.337957|0.036407|1.691662|0.032541|1.265453|1.194622|1.230276|1.352457|1.453967|1.400045|1.970003|0.043394|3.068448|0.299157|0.300369|0.500000| |6.885188|12.188286|17.551778|44.609400|10.462484|9.780242|4.136626|3.694857|2.928478|2.624280|2.769691|3.396504|2.187796|2.683691|1.777385|3.178387|2.772368|1.572530|2.729429|1.980316|1.315195|1.245901|1.222826|0.033028|1.564012|0.030257|1.171047|1.115589|1.149175|1.251347|1.328638|1.280043|1.786135|0.038889|2.848791|0.172915|0.140415|0.199647|0.500000| |5.635006|12.362018|17.694301|48.812439|14.156981|8.870904|4.693733|4.537491|3.437202|2.916500|2.957350|3.579833|2.401358|2.873582|1.908230|3.467184|3.078764|1.666832|2.856061|2.108238|1.387554|1.313585|1.276329|0.034258|1.630839|0.031557|1.218345|1.158101|1.189472|1.292834|1.375011|1.330254|1.860177|0.040511|2.930104|0.146237|0.126511|0.140490|0.299760|0.500000| |7.174147|12.553349|17.618667|38.327548|8.958726|7.702745|4.151061|4.040359|3.198261|2.761126|2.796600|3.313926|2.307540|2.770997|1.852086|3.374019|2.981109|1.623474|2.782852|2.057857|1.360178|1.275962|1.239780|0.033528|1.576264|0.030557|1.170728|1.108467|1.132725|1.227701|1.310255|1.276567|1.797452|0.039241|2.768536|0.221340|0.146421|0.171250|0.299912|0.300886|0.500000| |4.738165|8.599014|5.021840|47.132913|11.743378|8.043589|8.899240|17.755948|8.936501|5.644427|4.943518|5.631526|4.129401|4.433431|2.864303|5.377068|5.248291|2.343654|3.885249|2.918518|1.844248|1.710642|1.628164|0.043229|2.038142|0.039084|1.511876|1.408425|1.434929|1.574287|1.714005|1.677027|2.389412|0.053018|3.505665|0.121763|0.134435|0.106987|0.111208|0.149753|0.128280|0.500000| |3.292101|5.010263|3.091824|27.799119|6.697727|5.707680|5.659770|8.950824|17.746212|8.873307|5.626205|4.939245|7.064551|6.371449|4.179079|8.538550|9.950286|3.155592|4.965779|3.917304|2.361924|2.131626|1.971819|0.051889|2.414294|0.046049|1.766449|1.611382|1.618687|1.776089|1.973731|1.975147|2.883551|0.065015|3.868364|0.087590|0.099721|0.078254|0.074319|0.088410|0.083028|0.215320|0.500000| |3.304051|4.488703|2.647505|27.824081|5.923505|6.997558|5.666318|4.943219|5.623994|8.910312|17.753657|8.923061|7.126072|10.084116|4.976395|7.460365|6.562800|3.913593|6.999280|4.250601|2.605560|2.382171|2.373912|0.063010|2.859850|0.052864|2.164408|1.952435|2.020357|2.349962|2.721631|2.585484|3.753100|0.088711|5.191247|0.081610|0.109175|0.084446|0.068619|0.071446|0.068377|0.107412|0.123819|0.500000| |4.795346|6.578179|3.599867|47.483851|8.645053|13.954166|8.952933|5.634334|4.940979|5.640686|8.880114|17.766388|4.132032|5.247992|3.078738|5.066228|4.492239|2.602997|4.645126|3.043413|1.950270|1.829149|1.829992|0.048966|2.281404|0.042927|1.736098|1.616353|1.689306|1.928667|2.132802|2.000047|2.812109|0.063567|4.389448|0.107451|0.161557|0.125226|0.094728|0.094551|0.088125|0.124215|0.107359|0.214026|0.500000| |1.733234|2.396440|1.579636|13.240825|3.185449|3.150031|2.251978|2.430818|2.942055|3.334923|2.907415|2.408302|4.487391|6.917869|7.654793|14.945433|7.159023|9.518796|10.880919|25.938805|9.026212|5.952539|4.362111|0.110494|4.645184|0.087075|3.067474|2.529812|2.349783|2.498904|2.941784|3.406402|5.739625|0.132784|4.980211|0.046807|0.052281|0.044775|0.041003|0.044040|0.043014|0.062009|0.085780|0.083775|0.061147|0.500000| |1.531532|2.072857|1.373379|11.416480|2.715855|2.799266|1.882326|1.944004|2.236333|2.555716|2.416071|2.056624|3.144501|5.141575|4.727036|7.439001|4.418115|7.185295|12.615177|12.480092|17.585089|8.705860|7.202224|0.215926|6.372041|0.116782|3.882426|3.005862|2.689408|2.822283|3.400524|4.287175|8.145235|0.185063|5.439881|0.041312|0.046213|0.040303|0.036226|0.037878|0.037392|0.049696|0.062564|0.072545|0.054186|0.186749|0.500000| |1.468849|2.009166|1.342772|11.002205|2.650760|2.660850|1.807593|1.904811|2.202425|2.444681|2.245603|1.930699|3.011744|4.640770|4.352053|7.636201|4.468283|5.848800|8.885420|12.720474|17.653132|8.899504|5.606061|0.150834|5.677057|0.110460|3.426775|2.753493|2.444645|2.496142|2.891291|3.550500|6.147846|0.130595|4.872132|0.039864|0.043935|0.038470|0.035259|0.037292|0.036702|0.049311|0.063158|0.065517|0.050340|0.237149|0.304807|0.500000| |1.324870|1.821831|1.227408|10.089097|2.454284|2.466199|1.627717|1.688816|1.909184|2.108277|1.990281|1.742536|2.498107|3.872594|3.382877|5.684185|3.553728|4.427592|7.655700|7.739517|8.848557|17.563559|9.016325|0.212289|9.644614|0.198866|4.956977|3.767180|3.111236|3.012874|3.421888|4.541363|7.645661|0.138782|5.658530|0.035735|0.039331|0.035054|0.032495|0.034228|0.033337|0.043905|0.054032|0.058455|0.046112|0.137860|0.194624|0.234854|0.500000| |1.447610|2.009518|1.345488|11.287795|2.756654|2.748143|1.846565|1.922969|2.203264|2.466051|2.307065|1.988610|2.985143|4.730626|4.217379|6.903282|4.221911|5.679926|9.485394|9.876730|8.707681|17.588405|8.807729|0.172624|9.314106|0.165702|5.489827|4.077895|3.482071|3.511385|4.137177|5.538540|9.455348|0.174508|6.511515|0.038761|0.043095|0.038159|0.035497|0.037694|0.036306|0.049577|0.062256|0.067917|0.052207|0.168948|0.174297|0.194826|0.302414|0.500000| |1.153865|1.593913|1.086182|9.002494|2.214539|2.259075|1.400220|1.402576|1.517323|1.662211|1.656278|1.508869|1.829603|2.802961|2.176001|3.543282|2.443356|2.523725|4.862418|3.502937|2.844908|3.638009|4.465520|0.110828|9.081348|0.188206|8.679918|17.748069|8.969975|5.490033|4.703846|5.388440|5.859076|0.097078|9.645233|0.030735|0.033869|0.031157|0.029264|0.030385|0.029130|0.036626|0.041712|0.049086|0.041248|0.064942|0.076626|0.072121|0.100046|0.102977|0.500000| |1.202875|1.666285|1.134599|9.540032|2.351117|2.423342|1.470723|1.449990|1.548260|1.702143|1.733637|1.597533|1.830948|2.803747|2.097752|3.373633|2.386796|2.347462|4.590856|3.107047|2.384123|2.841263|3.390830|0.085435|5.703093|0.107332|5.684939|9.027045|17.712095|8.738170|5.570372|4.943380|5.081625|0.089298|17.282777|0.031771|0.035263|0.032697|0.030745|0.031762|0.030190|0.037733|0.041975|0.051689|0.044237|0.057958|0.064912|0.059958|0.074678|0.082077|0.212786|0.500000| 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